Not trivial at all and not described in the manual :( But ok, if formatted *.RHO files are so huge they are not useful.
Finally I will need charge density integrated along Z direction, i.e. n(x,y). Is it possible to do this by using rho2xsf tool and specifing Z division =1??? I suppose the charge density will be integrated along Z??? And I would prefer to keep the same grid in X, Y which was used internally in Siesta. Is it correct from below that each spanning vector of the unit cell is devided in 216 parts to make the grid??? outcell: Cell vector modules (Ang) : 27.174106 27.174107 25.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000 outcell: Cell volume (Ang**3) : 15987.5228 InitMesh: MESH = 216 x 216 x 216 = 10077696 InitMesh: Mesh cutoff (required, used) = 200.000 206.314 Ry Kind regards Ruslan Zhachuk 2009/12/11 Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com> > In the 3.0-b version, I'd guess you'd go to the file m_iorho.F, change line > 37 from > > character(len=*), parameter :: fform = "unformatted" > > to > > character(len=*), parameter :: fform = "formatted" > > > and re-build siesta. Bear in mind that formatted files are much larger than > unformatted ones (meaning huge). > > Marcos > > On Fri, Dec 11, 2009 at 12:22 PM, Руслан Жачук <zhac...@gmail.com> wrote: > >> >> Dear Andrei, >> >> thank you for your reply. With rho2xsf I agree, it works. >> But how to switch Siesta to formatted output (formatted RHO)?? >> I don't see such statements in Siesta-2.0.2 manual. >> >> Regards >> Ruslan Zhachuk >> >> >>> > >>> > With 3) it is in principle possible to make *.xsf file and then extract >>> > values. The problem is that rho2xsf utility is interactive and hence is >>> > not appropriate for work with big files (446 atoms) on cluster >>> remotely. >>> >>> Dear Ruslan: >>> Why? You know the questions the rho2xsf will ask you. >>> They are not about every one of your 446 atoms, but about the box origin, >>> size, and number of divisions. You can prepare a (short) file >>> with answers and feed in in to rho2xsf on your precious cluster, >>> rho2xsf < INP > OUT >>> Or, you hack the source and change it to your needs. >>> Especially if you eventually need the result in a different format. >>> (But please give it a different name :-) >>> Or - if you need the RHO data exactly on the Siesta mesh over the cell, >>> it might be easier to change the write statement in Siesta >>> to a formatted output.... >>> >>> Best regards >>> >>> Andrei Postnikov >>> >>> >>> >> >
